2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine

C27H45N7O3S — CID 89051828

IUPAC2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine
SMILESN#C/N=C(\N)N(CCCCCCCCN(CCCN1CCOCC1)S(=O)(=O)C1CCCC1)c1ccncc1
InChIInChI=1S/C27H45N7O3S/c28-24-31-27(29)34(25-12-14-30-15-13-25)19-8-4-2-1-3-7-17-33(38(35,36)26-10-5-6-11-26)18-9-16-32-20-22-37-23-21-32/h12-15,26H,1-11,16-23H2,(H2,29,31)
InChIKeyXHZWVIOFLCOCIO-UHFFFAOYSA-N
MW547.77 g/mol
LogP3.32
Rot. Bonds16

About 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine

2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine (PubChem CID 89051828) has the molecular formula C27H45N7O3S and a molecular weight of 547.77 g/mol. Its IUPAC name is 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine
PubChem CID89051828
Molecular FormulaC27H45N7O3S
Molecular Weight547.77 g/mol
Exact Mass547.33
IUPAC Name2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine
SMILESN#C/N=C(\N)N(CCCCCCCCN(CCCN1CCOCC1)S(=O)(=O)C1CCCC1)c1ccncc1
InChIInChI=1S/C27H45N7O3S/c28-24-31-27(29)34(25-12-14-30-15-13-25)19-8-4-2-1-3-7-17-33(38(35,36)26-10-5-6-11-26)18-9-16-32-20-22-37-23-21-32/h12-15,26H,1-11,16-23H2,(H2,29,31)
InChIKeyXHZWVIOFLCOCIO-UHFFFAOYSA-N
XLogP3.32
TPSA128.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine?
The IUPAC name of 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine (CID 89051828) is 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine.
What is the SMILES notation for 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine?
The canonical SMILES for 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine is N#C/N=C(\N)N(CCCCCCCCN(CCCN1CCOCC1)S(=O)(=O)C1CCCC1)c1ccncc1.
What is the InChIKey of 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine?
The InChIKey is XHZWVIOFLCOCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N7O3S/c28-24-31-27(29)34(25-12-14-30-15-13-25)19-8-4-2-1-3-7-17-33(38(35,36)26-10-5-6-11-26)18-9-16-32-20-22-37-23-21-32/h12-15,26H,1-11,16-23H2,(H2,29,31).
What are the key properties of 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine?
2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine has a molecular weight of 547.77 g/mol, XLogP of 3.32, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[8-[cyclopentylsulfonyl(3-morpholin-4-ylpropyl)amino]octyl]-1-pyridin-4-ylguanidine is sourced from PubChem (CID 89051828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).